Twist Angle-Dependent Intervalley Charge Carrier Transfer and Recombination in Bilayer WS2

Article Chemistry, Physical

Passivation of Hematite by a Semiconducting Overlayer Reduces Charge Recombination: An Insight from Nonadiabatic Molecular Dynamics

Hua Wang et al.

Summary: Compared to the bare Fe2O3 (0001) surface, an alpha-Ga2O3 overlayer reduces surface states and suppresses charge recombination, resulting in a cathodic shift in the onset potential for water oxidation.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

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Article Chemistry, Multidisciplinary

Photolysis versus Photothermolysis of N2O on a Semiconductor Surface Revealed by Nonadiabatic Molecular Dynamics

Cheng Cheng et al.

Summary: Identifying photolysis and photothermolysis during a photochemical reaction is challenging due to the non-equilibrium and ultrafast nature of the processes. In this study, the authors use advanced ab initio molecular dynamics to investigate the photodissociation of N2O on a TiO2 surface. They establish the detailed mechanism and find that photothermolysis governs the dissociation when N2O- is short-lived, while photolysis becomes dominant as the N2O- resonance lifetime increases. The authors also demonstrate that thermal dissociation of N2O can be achieved by choosing appropriate metal dopants. Overall, this study provides a fundamental understanding of the competition and synergy between photocatalytic and photothermocatalytic dissociation of N2O and has implications for designing high-performance transition-metal oxide catalysts.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

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Article Chemistry, Multidisciplinary

Ultrafast Laser Control of Antiferromagnetic-Ferrimagnetic Switching in Two-Dimensional Ferromagnetic Semiconductor Heterostructures

Zhaobo Zhou et al.

Summary: In this study, the laser-induced spin electron excitation and relaxation dynamics processes of CrCl3/CrBr3 heterostructures with antiparallel and parallel systems were explored. The overall magnetic order of the heterostructure remains unchanged due to the laser-induced equivalent interlayer spin electron excitation. Moreover, the interlayer magnetic order switches from antiferromagnetic to ferrimagnetic in the antiparallel system once the laser pulse disappears. The microscopic mechanism underlying this magnetization switching is dominated by asymmetrical interlayer charge transfer combined with a spin-flip.

NANO LETTERS (2023)

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Article Chemistry, Physical

Zeno and Anti-Zeno Effects in Nonadiabatic Molecular Dynamics

Shriya Gumber et al.

Summary: Decoherence is important in nonadiabatic molecular dynamics simulations as it can induce trajectory hopping and affect transition rates. It generally slows down quantum transitions, but in some cases, systems operate in the anti-Zeno regime where transitions are accelerated with faster decoherence. Therefore, it is crucial for NA-MD methods to describe both Zeno and anti-Zeno effects.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

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Article Chemistry, Multidisciplinary

Abnormal Metal-Semiconductor-Like Transition and Exceptional Enhanced Superconducting State in Pressurized Restacked TaS2

Qing Dong et al.

Summary: Interlayer coupling and stacking order have significant impacts on the exotic electronic properties of two-dimensional materials. In this study, restacked TaS2 - a novel transition metal dichalcogenide with weak vdW bonding and twisted angles - is used to investigate the strain effects of interlayer modulation on the electronic properties. Under pressure, an unexpected transition from metallic to semiconducting-like states is observed. Superconductivity coexists with the semiconducting-like state over a wide pressure range, and a new superconducting state emerges with robust zero-resistance superconductivity and ultrahigh upper critical field. The changes in electronic states are strongly related to band-structure engineering resulting from pressure-induced interlayer stacking angle modulation.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

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Article Chemistry, Multidisciplinary

Nuclear Quantum Effects Prolong Charge Carrier Lifetimes in Hybrid Organic-Inorganic Perovskites

Yulong Liu et al.

Summary: This study demonstrates that nuclear quantum effects have a strong influence on the geometry and electron-vibrational dynamics of hybrid organic-inorganic perovskites. It leads to an extension of nonradiative carrier lifetimes, a decrease in the fundamental band gap, and an enhancement of electron-vibrational interactions. This provides important insights for the design of HOIPs and related materials for optoelectronic applications.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

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Article Multidisciplinary Sciences

Achieving near-perfect light absorption in atomically thin transition metal dichalcogenides through band nesting

Seungjun Lee et al.

Summary: This study demonstrates near-perfect light absorbers (NPLAs) using two or three uniform atomic layers of transition metal dichalcogenides (TMDs), by taking advantage of the exceptional band nesting effect in TMDs and a Salisbury screen geometry. The NPLAs achieved absorbance values of at least 99% without requiring complex nanolithography, making them suitable for practical applications on large-area platforms.

NATURE COMMUNICATIONS (2023)

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Article Computer Science, Interdisciplinary Applications

Ab initio real-time quantum dynamics of charge carriers in momentum space

Zhenfa Zheng et al.

Summary: This study presents an efficient ab initio approach for real-time charge carrier quantum dynamics in the momentum space, which is more computationally efficient than conventional methods. The application of this approach to graphene provides insights into the phonon-specific relaxation mechanism. By introducing electron-phonon coupling directly into the Hamiltonian based on the harmonic approximation, the developed method maintains zero-point energy and includes memory effects of carrier dynamics. The study on hot carrier dynamics in graphene reveals a phonon-specific relaxation mechanism with different lifetimes for fast and slow regions separated by an energy threshold of 0.2 eV.

NATURE COMPUTATIONAL SCIENCE (2023)

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Article Physics, Multidisciplinary

Optical Control of Multistage Phase Transition via Phonon Coupling in MoTe2

Meng-Xue Guan et al.

Summary: The temporal characteristics of laser-induced phase transition from 2H to 1T' in MoTe2 monolayer have been studied. The process is found to be driven by fundamental electron-phonon interactions, with unexpected phonon excitation and coupling pathway closely related to the relaxation of photoexcited electrons. This research provides profound insights for nonequilibrium phase engineering strategies.

PHYSICAL REVIEW LETTERS (2022)

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Article Chemistry, Physical

Charge carrier nonadiabatic dynamics in non-metal doped graphitic carbon nitride

Sraddha Agrawal et al.

Summary: Graphitic carbon nitride (GCN) doped with oxygen and boron was studied for photocatalytic applications. The simulations showed improved visible light absorption range and shortened nonradiative lifetimes in the doped systems compared to pristine GCN. Among the doped systems, boron doped at a carbon (B-C-GCN) showed the most promising performance in photocatalysis. The study provides insight into the influence of dopants on the quantum dynamics processes and guides the design of high-performance photocatalytic devices.

JOURNAL OF CHEMICAL PHYSICS (2022)

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Article Chemistry, Multidisciplinary

Suppressing Oxygen-Induced Deterioration of Metal Halide Perovskites by Alkaline Earth Metal Doping: A Quantum Dynamics Study

Lu Qiao et al.

Summary: Alkaline earth metals can passivate metal halide perovskites exposed to oxygen, eliminating oxidizing species and charge traps, and extending the lifetime of charge carriers.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Chemistry, Multidisciplinary

Electrically Switchable Intervalley Excitons with Strong Two-Phonon Scattering in Bilayer WSe2

Mashael M. Altaiary et al.

Summary: We report the observation of Q Gamma intervalley exciton in bilayer WSe2 devices encapsulated by boron nitride. The Q Gamma and QK excitons exhibit different Stark shifts under an out-of-plane electric field. Additionally, both excitons exhibit unusually strong two-phonon replicas.

NANO LETTERS (2022)

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Article Chemistry, Physical

Understanding Competitive Photo-Induced Molecular OxygenDissociation and Desorption Dynamics atop a Reduced RutileTiO2(110) Surface: A Time-Domain Ab Initio Study

Cheng Cheng et al.

Summary: This study investigates the photo-induced dissociation and desorption processes of O2 on the reduced rutile TiO2(110) surface using time-domain density functional theory and nonadiabatic molecular dynamics simulations. The results show that O2 exhibits three distinct adsorption positions on the surface, with O2 adsorbed at a bridge oxygen vacancy site being the most favorable for dissociation. The other two adsorption positions result in O2 desorption. By selecting appropriate transition metals, the positions of O2 antibonding orbitals can be manipulated to control O2 chemical reactions, allowing for the design of high-performance transition metal oxide catalysts.

ACS CATALYSIS (2022)

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Article Chemistry, Multidisciplinary

Structural Disorder in Higher-Temperature Phases Increases Charge Carrier Lifetimes in Metal Halide Perovskites

Run Long et al.

Summary: Understanding the temperature-dependent dynamics of charge carriers is crucial for optimizing solar cells and optoelectronic devices. Anomalous increase in charge carrier lifetimes at elevated temperatures was observed in some metal halide perovskites. Using ab initio quantum dynamics simulation, the atomic mechanisms responsible for the increase in lifetime were identified, including the role of structural disorder and thermal fluctuations.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Materials Science, Multidisciplinary

Stacking-dependent exciton multiplicity in WSe2 bilayers

Zhijie Li et al.

Summary: This study investigates the optical characteristics of WSe2 homobilayers with different stackings and uncovers the role of layer stacking in the spectral multiplicity and phonon sidebands. The findings provide insights for the study of other layered semiconductor systems.

PHYSICAL REVIEW B (2022)

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Article Chemistry, Multidisciplinary

Twist-angle-controlled neutral exciton annihilation in WS2 homostructures

Lujie Xu et al.

Summary: Exciton-exciton annihilation (EEA) plays an unpopular role in semiconductors, inhibiting the efficiency of optoelectronic devices. By changing the interlayer twist angle, EEA in WS2 homostructures can be effectively suppressed.

NANOSCALE (2022)

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Article Chemistry, Physical

The twist angle has weak influence on charge separation and strong influence on recombination in the MoS2/WS2 bilayer: ab initio quantum dynamics

Yonghao Zhu et al.

Summary: This study investigates the influence of the bilayer twist angle on charge transfer and recombination in MoS2/WS2 heterojunctions through theoretical simulations. The results show that the twist angle can modulate interlayer coupling, affecting the speed of charge transfer and recombination. Moire pattern systems exhibit weaker interlayer interaction, leading to longer-lived charges.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Review Chemistry, Multidisciplinary

Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems

Oleg Prezhdo

Summary: Rapid, far-from-equilibrium processes are crucial in modern technologies, and are studied experimentally with various spectroscopies that track system evolution in ultrafast timescales. Non-adiabatic molecular dynamics provides insights at the atomistic level that mimic time-resolved experiments, enabling a deeper understanding of complex systems and processes.

ACCOUNTS OF CHEMICAL RESEARCH (2021)

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Article Chemistry, Physical

Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics

Yonghao Zhu et al.

Summary: The study shows that the DFT-1/2 method can significantly accelerate nonadiabatic molecular dynamics (MD) simulations while maintaining the accuracy of the hybrid functional, providing an advantage for studying photoexcitation dynamics in large-scale condensed-phase materials.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Multidisciplinary Sciences

Approaching the intrinsic exciton physics limit in two-dimensional semiconductor diodes

Peng Chen et al.

Summary: By utilizing van der Waals contacts with minimal interfacial disorder, the study successfully suppresses contact-induced Shockley-Read-Hall recombination and achieves nearly intrinsic photophysics-dictated device performance in two-dimensional semiconductor diodes. This highlights the importance of exciton diffusion and two-body exciton-charge Auger recombination in 2D devices, demonstrating that the intrinsic photophysics of 2D semiconductors can be leveraged to enhance optoelectronic device efficiency.

NATURE (2021)

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Article Chemistry, Physical

Phonon renormalization in reconstructed MoS2 moire superlattices

Jiamin Quan et al.

Summary: The phonon spectra in MoS2 twisted bilayers are renormalized due to ultra-strong coupling between different phonon modes and atomic reconstructions of the moire pattern, providing new insights into moire physics. A low-energy continuum model for phonons has been developed to successfully capture experimental observations and reveal the rapid evolution of phonon spectra over a range of small twist angles. Remarkably, simple optical spectroscopy experiments can offer information on strain and lattice distortions in nanometre-size moire crystals.

NATURE MATERIALS (2021)

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Article Materials Science, Multidisciplinary

Electrically controlled emission from singlet and triplet exciton species in atomically thin light-emitting diodes

Andrew Y. Joe et al.

Summary: This study demonstrates electrically tunable spin singlet and triplet exciton emissions in atomically aligned transition metal dichalcogenide heterostructures. By utilizing interlayer tunneling current and magnetic fields, the spin configurations of light-emitting excitons are confirmed. The electroluminescence of singlet and triplet excitons can be switched with a ratio of 10:1 by adjusting gates and interlayer bias voltage. These findings offer a pathway for optoelectronic devices that can configure spin and valley quantum states independently.

PHYSICAL REVIEW B (2021)

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Article Nanoscience & Nanotechnology

Stacking Orientation-Dependent Photoluminescence Pathways in Artificially Stacked Bilayer WS2 Nanosheets Grown by Chemical Vapor Deposition: Implications for Spintronics and Valleytronics

Hyun Goo Ji et al.

Summary: Monolayers of TMD nanosheets with direct optical band gap exhibit exceptional optical properties, with unique physical properties such as interlayer excitons and superconductivity observed by controlling stacking orientation. By artificially stacking CVD-grown WS2, different stacking angles result in periodic changes in photoluminescence spectra and the observation of an additional low-energy PL peak in low-angle stacked bilayers. High optical quality of CVD-grown WS2 is crucial for observing intrinsic exciton dynamics without defect-induced localized excitons in TMD homobilayers.

ACS APPLIED NANO MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Phonon-assisted exciton dissociation in transition metal dichalcogenides

Raul Perea-Causin et al.

Summary: This study focuses on a microscopic model of phonon-assisted exciton dissociation at small electric fields, tracking the pathway of excitons from optical excitation to dissociation. Intrinsic limits for the quantum efficiency and response time of TMD-based photodetectors are identified, and their tunability with externally accessible knobs is investigated. The work provides insights into fundamental mechanisms behind exciton dissociation and can guide the optimization of TMD-based optoelectronic devices.

NANOSCALE (2021)

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Article Chemistry, Physical

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Thomas D. Kuehne et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Multidisciplinary Sciences

Precise control of the interlayer twist angle in large scale MoS2 homostructures

Mengzhou Liao et al.

NATURE COMMUNICATIONS (2020)

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Article Multidisciplinary Sciences

Twist-tailoring Coulomb correlations in van der Waals homobilayers

Philipp Merkl et al.

NATURE COMMUNICATIONS (2020)

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Article Chemistry, Multidisciplinary

Why Oxygen Increases Carrier Lifetimes but Accelerates Degradation of CH3NH3PbI3 under Light Irradiation: Time-Domain Ab Initio Analysis

Jinlu He et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

One-Pot Selective Epitaxial Growth of Large WS2/MoS2 Lateral and Vertical Heterostructures

Juntong Zhu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe

Kunyan Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Multidisciplinary Sciences

Moire potential impedes interlayer exciton diffusion in van der Waals heterostructures

Junho Choi et al.

SCIENCE ADVANCES (2020)

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Article Chemistry, Physical

Twist Angle-Dependent Optical Responses in Controllably Grown WS2 Vertical Homojunctions

Gonglei Shao et al.

CHEMISTRY OF MATERIALS (2020)

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Article Chemistry, Physical

Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

Weibin Chu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Materials Science, Multidisciplinary

Direct determination of momentum-resolved electron transfer in the photoexcited van der Waals heterobilayer WS2/MoS2

Fang Liu et al.

PHYSICAL REVIEW B (2020)

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Article Chemistry, Physical

Unraveling the Defect Emission and Exciton-Lattice Interaction in Bilayer WS2

Qing-Hai Tan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

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Article Chemistry, Medicinal

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

Felipe Zapata et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

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Article Chemistry, Physical

Probing Angle-Dependent Interlayer Coupling in Twisted Bilayer WS2

Wei Yan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

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Article Chemistry, Multidisciplinary

Solution Processing for Lateral Transition-Metal Dichalcogenides Homojunction from Polymorphic Crystal

Jiajing Wu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Materials Science, Multidisciplinary

Field-induced dissociation of two-dimensional excitons in transition metal dichalcogenides

Hogni C. Kamban et al.

PHYSICAL REVIEW B (2019)

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Article Multidisciplinary Sciences

Unconventional superconductivity in magic-angle graphene superlattices

Yuan Cao et al.

NATURE (2018)

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Article Multidisciplinary Sciences

Dissociation of two-dimensional excitons in monolayer WSe2

Mathieu Massicotte et al.

NATURE COMMUNICATIONS (2018)

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Article Materials Science, Multidisciplinary

Competition between Free Carriers and Excitons Mediated by Defects Observed in Layered WSe2 Crystal with Time-Resolved Terahertz Spectroscopy

Chuan He et al.

ADVANCED OPTICAL MATERIALS (2018)

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Article Chemistry, Physical

Stacking-mode confined growth of 2H-MoTe2/MoS2 bilayer heterostructures for UV-vis-IR photodetectors

Yao Ding et al.

NANO ENERGY (2018)

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Article Materials Science, Multidisciplinary

Brightened spin-triplet interlayer excitons and optical selection rules in van der Waals heterobilayers

Hongyi Yu et al.

2D MATERIALS (2018)

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Article Chemistry, Physical

Ultrafast Exciton Dissociation at the 2D-WS2 Monolayer/Perovskite Interface

Joshua Bauer et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

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Article Materials Science, Multidisciplinary

Gamma-valley assisted intervalley scattering in monolayer and bilayer WS2 revealed by time-resolved Kerr rotation spectroscopy

Huimin Su et al.

PHYSICAL REVIEW B (2018)

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Article Materials Science, Multidisciplinary

Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces

Qijing Zheng et al.

PHYSICAL REVIEW B (2018)

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Article Chemistry, Physical

Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

Linqiu Li et al.

CHEMISTRY OF MATERIALS (2017)

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Article Chemistry, Multidisciplinary

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface

Qijing Zheng et al.

NANO LETTERS (2017)

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Article Multidisciplinary Sciences

Effect of disorder on transport properties in a tight-binding model for lead halide perovskites

S. Ashhab et al.

SCIENTIFIC REPORTS (2017)

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Review Chemistry, Multidisciplinary

Interfacial Engineering of Van der Waals Coupled 2D Layered Materials

Hao Hong et al.

ADVANCED MATERIALS INTERFACES (2017)

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Article Chemistry, Multidisciplinary

Interlayer-State-Coupling Dependent Ultrafast Charge Transfer in MoS2/WS2 Bilayers

Jin Zhang et al.

ADVANCED SCIENCE (2017)

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Article Chemistry, Multidisciplinary

Twisted MoSe2 Bilayers with Variable Local Stacking and Interlayer Coupling Revealed by Low-Frequency Raman Spectroscopy

Alexander A. Puretzky et al.

ACS NANO (2016)

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Article Chemistry, Multidisciplinary

Low-Frequency Interlayer Raman Modes to Probe Interface of Twisted Bilayer MoS2

Shengxi Huang et al.

NANO LETTERS (2016)

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Review Nanoscience & Nanotechnology

Van der Waals heterostructures and devices

Yuan Liu et al.

NATURE REVIEWS MATERIALS (2016)

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Article Chemistry, Multidisciplinary

Epitaxial Growth of Hetero-Nanostructures Based on Ultrathin Two-Dimensional Nanosheets

Chaoliang Tan et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

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Article Chemistry, Multidisciplinary

Exciton dynamics and annihilation in WS2 2D semiconductors

Long Yuan et al.

NANOSCALE (2015)

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Review Materials Science, Multidisciplinary

k.p theory for two-dimensional transition metal dichalcogenide semiconductors

Andor Kormanyos et al.

2D MATERIALS (2015)

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Article Chemistry, Physical

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

Linjun Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Article Chemistry, Physical

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherenc:e Effects, Multiexcitonic States, and Field-Matter Interaction

Alexey V. Akimov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Article Materials Science, Multidisciplinary

Bilayers of transition metal dichalcogenides: Different stackings and heterostructures

Humberto Terrones et al.

JOURNAL OF MATERIALS RESEARCH (2014)

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Article Chemistry, Inorganic & Nuclear

Density functional theory investigation of the electronic structure and thermoelectric properties of layered MoS2, MoSe2 and their mixed-layer compound

Changhoon Lee et al.

JOURNAL OF SOLID STATE CHEMISTRY (2014)

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Article Chemistry, Multidisciplinary

Tailoring the Electronic Structure in Bilayer Molybdenum Disulfide via Interlayer Twist

Arend M. van der Zande et al.

NANO LETTERS (2014)

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Article Materials Science, Multidisciplinary

Measurement of the optical dielectric function of monolayer transition-metal dichalcogenides: MoS2, MoSe2, WS2, and WSe2

Yilei Li et al.

PHYSICAL REVIEW B (2014)

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Article Multidisciplinary Sciences

Evolution of interlayer coupling in twisted molybdenum disulfide bilayers

Kaihui Liu et al.

NATURE COMMUNICATIONS (2014)

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Article Chemistry, Physical

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

Alexey V. Akimov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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Article Chemistry, Physical

Persistent Electronic Coherence Despite Rapid Loss of Electron-Nuclear Correlation

Alexey V. Akimov et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

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Article Chemistry, Multidisciplinary

Origin of Indirect Optical Transitions in Few-Layer MoS2, WS2, and WSe2

Weijie Zhao et al.

NANO LETTERS (2013)

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Article Multidisciplinary Sciences

Optical signature of symmetry variations and spin-valley coupling in atomically thin tungsten dichalcogenides

Hualing Zeng et al.

SCIENTIFIC REPORTS (2013)

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Article Chemistry, Physical

Decoherence-induced surface hopping

Heather M. Jaeger et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Chemistry, Physical

Perspective: Nonadiabatic dynamics theory

John C. Tully

JOURNAL OF CHEMICAL PHYSICS (2012)

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Article Physics, Multidisciplinary

Coupled Spin and Valley Physics in Monolayers of MoS2 and Other Group-VI Dichalcogenides

Di Xiao et al.

PHYSICAL REVIEW LETTERS (2012)

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Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

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Article Materials Science, Multidisciplinary

Tunable band gaps in bilayer transition-metal dichalcogenides

Ashwin Ramasubramaniam et al.

PHYSICAL REVIEW B (2011)

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Article Materials Science, Multidisciplinary

Van der Waals density functionals applied to solids

Jiri Klimes et al.

PHYSICAL REVIEW B (2011)

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Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Physics, Multidisciplinary

Atomically Thin MoS2: A New Direct-Gap Semiconductor

Kin Fai Mak et al.

PHYSICAL REVIEW LETTERS (2010)

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Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Review Chemistry, Physical

Quantized hamilton dynamics

Oleg V. Prezhdo

THEORETICAL CHEMISTRY ACCOUNTS (2006)

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Article Physics, Multidisciplinary

Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics

CF Craig et al.

PHYSICAL REVIEW LETTERS (2005)

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Article Chemistry, Multidisciplinary

Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method

M Iannuzzi et al.

CHIMIA (2005)

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Article Chemistry, Multidisciplinary

Thermally assisted sub-10 fs electron transfer in dye-sensitized nanocrystalline TiO2 solar cells

W Stier et al.

ADVANCED MATERIALS (2004)

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Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Article Materials Science, Multidisciplinary

Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS2 -: art. no. 073413

K Albe et al.

PHYSICAL REVIEW B (2002)

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Twist Angle-Dependent Intervalley Charge Carrier Transfer and Recombination in Bilayer WS2

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